Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for the oxygen reduction reaction (ORR) and the nitrogen reduction reaction (NRR). The 2D binary compound strategy for designing ORR electro-catalysts shows promising applications, which benefits from abundant intrinsic catalytic sites for the adsorption of reaction intermediates. And with the activated B site strategy for designing NRR electro-catalysts, several novel NRR electro-catalysts with extremely low limiting potential are developed. Computational-simulation-driven material design from a bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.